073ec32090
Removed reference to obsolete variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10207 c92efa57-630b-4861-b058-cf58834340f0
2013-04-29 19:11:41 +00:00
a5bb47eff6
Small change to the example script.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10158 c92efa57-630b-4861-b058-cf58834340f0
2013-04-17 14:44:45 +00:00
774ac4123d
GRID_recover_examples inserted in the example list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10078 c92efa57-630b-4861-b058-cf58834340f0
2013-03-22 16:12:36 +00:00
4276768ea0
Example 14 inserted in the example list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10077 c92efa57-630b-4861-b058-cf58834340f0
2013-03-22 16:07:45 +00:00
e3278eccc9
Small change in el-ph example input. Not yet effective.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10072 c92efa57-630b-4861-b058-cf58834340f0
2013-03-20 17:34:50 +00:00
38a613be27
Added the possibility to calculate only the bands in a ph.x calculation.
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Now the band calculation uses the wf_collect flag as the pw.x
calculation, so it is possible to run pw.x and the band calculation
with a number of processors different from the ph.x calculation.
Modified the corresponding grid example. (thanks to Karttunen Antti for
requesting this option).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10044 c92efa57-630b-4861-b058-cf58834340f0
2013-03-08 18:00:34 +00:00
4f6a607f1a
Reference files of the grid example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10023 c92efa57-630b-4861-b058-cf58834340f0
2013-02-27 09:57:26 +00:00
1f1fced1fa
Correction to the GRID_example script.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10022 c92efa57-630b-4861-b058-cf58834340f0
2013-02-27 09:49:43 +00:00
effc53c949
Added the output of the GRID example.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10021 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 16:54:51 +00:00
fbeaab2c27
Introduced an input variable on ph.x to limit the search of recover files
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to the input request. Improved the GRID example.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10019 c92efa57-630b-4861-b058-cf58834340f0
2013-02-26 16:36:55 +00:00
6131a59cfb
Added an example of phonon grid calculation in which the bands are calculated
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in the preparatory run. (Procedure suggested by K. Antti)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10011 c92efa57-630b-4861-b058-cf58834340f0
2013-02-25 17:15:28 +00:00
5689b92a5f
Introduced a new input variable, only_init, in ph.x. If .true. the ph.x
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calculates only the bands and the initialization quantities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10009 c92efa57-630b-4861-b058-cf58834340f0
2013-02-25 16:54:56 +00:00
235c93bc6e
Previous example is made also using images.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9994 c92efa57-630b-4861-b058-cf58834340f0
2013-02-19 16:51:29 +00:00
9dfed7d5bc
Added an example for the use of the input q list.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9991 c92efa57-630b-4861-b058-cf58834340f0
2013-02-19 10:44:58 +00:00
4b8221c977
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9942 c92efa57-630b-4861-b058-cf58834340f0
2013-02-06 08:38:42 +00:00
b25f2f68be
Added example to calculate the electron-phonon coupling
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using option electron_phonon='simple' for alluminum.
MCB
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9940 c92efa57-630b-4861-b058-cf58834340f0
2013-02-05 16:51:25 +00:00
d4b0b1aaad
Data for postscript plotting oh phonons with "plotband" wasn't correct.
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Not a big deal but enough to give a "divide by zero" error
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9895 c92efa57-630b-4861-b058-cf58834340f0
2013-01-29 16:46:17 +00:00
34e8928be8
Example updated.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9866 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 14:03:42 +00:00
85695f5fd3
Added and example of recovering an el-ph run.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9863 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 10:16:52 +00:00
76affd3190
Added two recovering examples. In one example a ph.x run with images is
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recovered. In the other a ph.x calculation on the GRID is recovered.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9862 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 10:05:54 +00:00
449a7a6b05
A general cleanup of the files .xml written by ph.x. A first tentative to
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recover the el-ph calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9858 c92efa57-630b-4861-b058-cf58834340f0
2013-01-24 17:59:05 +00:00
25c9fcd54a
Improved example.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9846 c92efa57-630b-4861-b058-cf58834340f0
2013-01-23 17:09:24 +00:00
95080ce618
Example 5 modified to check also the recover of the Raman tensor.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9821 c92efa57-630b-4861-b058-cf58834340f0
2013-01-20 17:23:52 +00:00
8c668a5c4b
Script modified to produce postscript files of the dispersions and of phdos.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9747 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 09:53:48 +00:00
aa977003cc
Small corrections to the scripts.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9746 c92efa57-630b-4861-b058-cf58834340f0
2013-01-07 09:39:08 +00:00
40580cd172
Script correction again.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9741 c92efa57-630b-4861-b058-cf58834340f0
2012-12-29 15:18:58 +00:00
dfdcfa38b8
Script error. Some bash shells complain.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9740 c92efa57-630b-4861-b058-cf58834340f0
2012-12-29 06:51:22 +00:00
ebe6518250
More updated phonon examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9691 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 15:56:00 +00:00
0404c4dab6
A few more updated examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9690 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 15:31:23 +00:00
c8532b90aa
First batch of updates to phoon examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9689 c92efa57-630b-4861-b058-cf58834340f0
2012-12-07 14:23:00 +00:00
c3edf288ba
Obsolete reference output removed. (Courtesy of D. Strubbe)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9687 c92efa57-630b-4861-b058-cf58834340f0
2012-12-06 08:48:07 +00:00
7e93e9fa7e
Added more caveats for electron-phonon calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9479 c92efa57-630b-4861-b058-cf58834340f0
2012-10-04 16:59:01 +00:00
3a98971c71
Further cleaning of the make clean command. Now also the pseudopotentials are
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cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9344 c92efa57-630b-4861-b058-cf58834340f0
2012-08-20 14:16:00 +00:00
94c66a53e2
The cleaning system of the atomic code was no more compatible with the
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new directory structure. Small changes to the clean examples scripts.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9340 c92efa57-630b-4861-b058-cf58834340f0
2012-08-19 16:18:50 +00:00
8582a1be2d
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9268 c92efa57-630b-4861-b058-cf58834340f0
2012-08-07 14:52:42 +00:00
419293460c
Added a small script to run all phonon examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9258 c92efa57-630b-4861-b058-cf58834340f0
2012-08-06 14:42:33 +00:00
5e78329f5e
Added a small script to clean all phonon examples.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9255 c92efa57-630b-4861-b058-cf58834340f0
2012-08-06 07:43:52 +00:00
f6559d9365
Added an example to illustrate the use of images in ph.x.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9253 c92efa57-630b-4861-b058-cf58834340f0
2012-08-05 12:39:44 +00:00
6f473f0b5c
Small change.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9250 c92efa57-630b-4861-b058-cf58834340f0
2012-08-03 08:13:16 +00:00
45ffa4482d
Added an example to show the use of symmetry for computing only a
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part of the dynamical matrix in ph.x.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9249 c92efa57-630b-4861-b058-cf58834340f0
2012-08-02 12:48:33 +00:00
af1ea44662
Problem fix: modenum /= 0 was not working any more with some point groups.
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Added an example of recover of ph.x with modenum /= 0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9248 c92efa57-630b-4861-b058-cf58834340f0
2012-07-31 15:42:56 +00:00
66ac34c4e6
El-ph grid example updated to download the PP from the web.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9171 c92efa57-630b-4861-b058-cf58834340f0
2012-07-10 09:12:55 +00:00
ff6d238f00
Address for network download of pseudopotentials updated and moved to
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environment_variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8999 c92efa57-630b-4861-b058-cf58834340f0
2012-05-14 13:10:13 +00:00
76e76e802a
Added reference
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8895 c92efa57-630b-4861-b058-cf58834340f0
2012-04-16 16:29:57 +00:00
1eb9fb45c0
Removed duplicate files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8815 c92efa57-630b-4861-b058-cf58834340f0
2012-03-23 17:15:39 +00:00
891d1c420b
examples deleted, environment_variables moved to main dir, all run_examples changed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8593 c92efa57-630b-4861-b058-cf58834340f0
2012-02-08 19:11:33 +00:00
1cabaf5a83
updated README for examples in PW PP PHonon PWCOND and CPV
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8569 c92efa57-630b-4861-b058-cf58834340f0
2012-02-02 15:31:33 +00:00
93d24d250a
README for PHonon/examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8523 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 17:32:03 +00:00
fba8f247e3
README for PHonon/examples added from main examples dir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8522 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 17:20:49 +00:00
a09a8431f8
GRID_example moved to PHonon/examples
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8513 c92efa57-630b-4861-b058-cf58834340f0
2012-01-20 13:26:32 +00:00
giannozz